2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide

C26H22BrN3O3 — CID 24687466

IUPAC2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1
InChIInChI=1S/C26H22BrN3O3/c1-30(16-25(31)28-19-9-6-10-20(14-19)33-2)26(32)22-15-24(17-7-5-8-18(27)13-17)29-23-12-4-3-11-21(22)23/h3-15H,16H2,1-2H3,(H,28,31)
InChIKeyDGERLCKHIBTOHS-UHFFFAOYSA-N
MW504.38 g/mol
LogP5.38
Rot. Bonds6

About 2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide

2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide (PubChem CID 24687466) has the molecular formula C26H22BrN3O3 and a molecular weight of 504.38 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide
PubChem CID24687466
Molecular FormulaC26H22BrN3O3
Molecular Weight504.38 g/mol
Exact Mass503.08
IUPAC Name2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1
InChIInChI=1S/C26H22BrN3O3/c1-30(16-25(31)28-19-9-6-10-20(14-19)33-2)26(32)22-15-24(17-7-5-8-18(27)13-17)29-23-12-4-3-11-21(22)23/h3-15H,16H2,1-2H3,(H,28,31)
InChIKeyDGERLCKHIBTOHS-UHFFFAOYSA-N
XLogP5.38
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide (CID 24687466) is 2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide is COc1cccc(NC(=O)CN(C)C(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1.
What is the InChIKey of 2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide?
The InChIKey is DGERLCKHIBTOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O3/c1-30(16-25(31)28-19-9-6-10-20(14-19)33-2)26(32)22-15-24(17-7-5-8-18(27)13-17)29-23-12-4-3-11-21(22)23/h3-15H,16H2,1-2H3,(H,28,31).
What are the key properties of 2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide?
2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide has a molecular weight of 504.38 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 24687466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).